LCCID@FCUL

The Laboratory of Computational Chemistry and Instrumental Development is a cutting-edge research facility within the Molecular Energetics Group at the Centro de Química Estrutural, Faculdade de Ciências da Universidade de Lisboa. Recently established by C. Bernardes, this laboratory is dedicated to pioneering advancements in computational chemistry and instrumental development.

Our main research focuses are:

Development of Molecular Force Fields: We create and refine molecular force fields for ionic liquids (ILs) and organic solid materials. These advanced models allow us to investigate the nano-segregated structures of ILs, enhancing our understanding of their unique properties.

Polymorphism in Organic Materials: We explore the phenomenon where a single molecule can crystallize into multiple molecular packings. Using a combination of theoretical and computational approaches, we delve into the mechanisms behind the formation of solid materials from solutions, with a particular focus on the nucleation process.

Through our innovative research and groundbreaking discoveries, we strive to push the boundaries of molecular energetics and make significant contributions to the scientific community.